element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8218', '2.0212134', '0.96688446', '0.40257757'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0. 0.71688446 0.52757757] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[5.8218, 0, 0], [0, 5.8218, 0], [0, 0, 11.7671]] ========================================= Step Time Energy fmax BFGS: 0 13:50:34 -274.496430 9.280108 BFGS: 1 13:50:34 -279.780162 9.960891 BFGS: 2 13:50:35 -282.457941 9.994930 BFGS: 3 13:50:35 -284.719240 9.851754 BFGS: 4 13:50:35 -286.766787 9.591695 BFGS: 5 13:50:35 -288.597913 9.263434 BFGS: 6 13:50:35 -290.212146 8.913073 BFGS: 7 13:50:35 -291.642385 8.563274 BFGS: 8 13:50:35 -292.927150 8.222810 BFGS: 9 13:50:35 -294.098360 7.900055 BFGS: 10 13:50:35 -295.175524 7.570518 BFGS: 11 13:50:36 -296.172771 7.241018 BFGS: 12 13:50:36 -297.099641 6.908273 BFGS: 13 13:50:36 -297.961765 6.572478 BFGS: 14 13:50:36 -298.763522 6.228317 BFGS: 15 13:50:36 -299.505209 5.876252 BFGS: 16 13:50:36 -300.188322 5.516767 BFGS: 17 13:50:36 -300.814080 5.150406 BFGS: 18 13:50:37 -301.383632 4.776967 BFGS: 19 13:50:37 -301.898458 4.412580 BFGS: 20 13:50:37 -302.360726 4.025885 BFGS: 21 13:50:37 -302.770987 3.633432 BFGS: 22 13:50:37 -303.130885 3.235428 BFGS: 23 13:50:37 -303.442416 2.833076 BFGS: 24 13:50:37 -303.707883 2.429875 BFGS: 25 13:50:38 -303.930097 2.022570 BFGS: 26 13:50:38 -304.111813 1.615390 BFGS: 27 13:50:38 -304.256477 1.210932 BFGS: 28 13:50:38 -304.368379 0.996729 BFGS: 29 13:50:38 -304.453070 1.250226 BFGS: 30 13:50:38 -304.516130 1.438981 BFGS: 31 13:50:38 -304.566515 1.540097 BFGS: 32 13:50:38 -304.613162 1.494417 BFGS: 33 13:50:38 -304.654778 1.323349 BFGS: 34 13:50:38 -304.695619 1.063228 BFGS: 35 13:50:38 -304.733173 0.735058 BFGS: 36 13:50:39 -304.761532 0.344639 BFGS: 37 13:50:39 -304.771168 0.051513 BFGS: 38 13:50:39 -304.771458 0.014598 BFGS: 39 13:50:39 -304.771508 0.003164 BFGS: 40 13:50:39 -304.771509 0.001771 BFGS: 41 13:50:39 -304.771509 0.000603 BFGS: 42 13:50:39 -304.771509 0.000128 BFGS: 43 13:50:39 -304.771509 0.000032 BFGS: 44 13:50:39 -304.771509 0.000009 BFGS: 45 13:50:39 -304.771509 0.000000 BFGS: 46 13:50:39 -304.771509 0.000000 Minimization converged after 46 steps. Maximum force component: 3.238220822198338e-10 eV/Angstrom Maximum stress component: 2.558827526180702e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 7.30440846e-01 5.33683887e-01] [5.00000000e-01 7.69559154e-01 3.36838874e-02] [2.69559154e-01 5.00000000e-01 7.83683887e-01] [2.30440846e-01 0.00000000e+00 2.83683887e-01] [5.00000000e-01 7.30440846e-01 2.16316113e-01] [5.90320370e-34 7.69559154e-01 7.16316113e-01] [2.30440846e-01 5.00000000e-01 9.66316113e-01] [2.69559154e-01 0.00000000e+00 4.66316113e-01] [7.30440846e-01 0.00000000e+00 4.66316113e-01] [7.69559154e-01 5.00000000e-01 9.66316113e-01] [7.69559154e-01 0.00000000e+00 2.83683887e-01] [7.30440846e-01 5.00000000e-01 7.83683887e-01] [5.00000000e-01 2.30440846e-01 3.36838874e-02] [0.00000000e+00 2.69559154e-01 5.33683887e-01] [1.62074039e-33 2.30440846e-01 7.16316113e-01] [5.00000000e-01 2.69559154e-01 2.16316113e-01] [4.13451699e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.33490693e-16 8.75000000e-01] [2.50000000e-01 1.33490693e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [1.38321923e-32 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.424835850458514, 2.0803728170776413e-36, -9.792908384616431e-51], [7.059516355741278e-37, 5.424835850458527, 5.541452125784905e-17], [-6.771485752063357e-41, -7.180840129078014e-16, 11.55648827087521]]) forces = [[ 1.06986023e-30 3.23822082e-10 1.86162700e-10] [ 7.75648667e-30 -3.23822082e-10 1.86162700e-10] [-3.23822082e-10 -1.15648929e-26 1.86162700e-10] [ 3.23822082e-10 -1.15681025e-26 1.86162700e-10] [ 4.21411177e-47 3.23822082e-10 -1.86162700e-10] [-4.27944092e-30 -3.23822082e-10 -1.86162700e-10] [ 3.23822082e-10 1.15595436e-26 -1.86162700e-10] [-3.23822082e-10 1.15705097e-26 -1.86162700e-10] [ 3.23822082e-10 1.15683700e-26 -1.86162700e-10] [-3.23822082e-10 1.15664977e-26 -1.86162700e-10] [-3.23822082e-10 -1.15674338e-26 1.86162700e-10] [ 3.23822082e-10 -1.15654278e-26 1.86162700e-10] [ 1.06986023e-30 3.23822082e-10 1.86162700e-10] [ 4.27944092e-30 -3.23822082e-10 1.86162700e-10] [ 4.21411177e-47 3.23822082e-10 -1.86162700e-10] [-2.13972046e-30 -3.23822082e-10 -1.86162700e-10] [ 1.06986023e-30 4.27944092e-30 4.37143494e-47] [ 2.40718552e-30 -4.27944092e-30 -9.97113009e-31] [ 8.55888184e-30 1.27045902e-30 -4.55823090e-30] [ 3.39332794e-67 2.60778431e-30 4.55823090e-30] [-3.38798130e-67 -2.60360517e-30 -2.99133903e-30] [ 8.70219344e-68 6.68662644e-31 -1.13955772e-30] [ 2.00598793e-30 1.28383228e-29 5.69778862e-31] [ 3.20958069e-30 8.55888184e-30 8.74286988e-47]] stress = [-1.24647519e-11 -1.24647519e-11 -2.55882753e-11 -5.14246751e-28 6.07384130e-52 1.91132105e-64] energy per atom = -12.698812870130723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0